CID 71530783

Chembl2331730

Structural Information

Molecular Formula
C32H42O8
SMILES
CCOC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C32H42O8/c1-9-40-28(39)17(3)13-18(33)12-16(2)19-14-23(36)32(8)24-20(34)15-21-29(4,5)22(35)10-11-30(21,6)25(24)26(37)27(38)31(19,32)7/h16-17,19,21H,9-15H2,1-8H3/t16-,17?,19-,21+,30+,31+,32+/m1/s1
InChIKey
BOKKJSLANHYHCM-OMSYNNOCSA-N
Compound name
ethyl (6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

554.28796 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.29524 215.6
[M+Na]+ 577.27718 221.3
[M-H]- 553.28068 219.0
[M+NH4]+ 572.32178 232.7
[M+K]+ 593.25112 218.9
[M+H-H2O]+ 537.28522 213.4
[M+HCOO]- 599.28616 219.7
[M+CH3COO]- 613.30181 259.2
[M+Na-2H]- 575.26263 211.5
[M]+ 554.28741 220.1
[M]- 554.28851 220.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.